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MMsINC code: MMs03267958

Type: Neutral
Formula: C₁₉H₂₇N₃O₃S

SMILES:

S1CC(N(C(=O)c2ccccc2)C1CC)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C19H27N3O3S/c1-2-17-22(19(24)15-6-4-3-5-7-15)16(14-26-17)18(23)20-8-9-21-10-12-25-13-11-21/h3-7,16-17H,2,8-14H2,1H3,(H,20,23)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.278 kcal/mol

Physical Properties
Molecular Weight: 377.509 g/mol	logS: -3.33739	SlogP: 1.4287	Reactive groups: 0

Topological Properties
Globularity: 0.0306425	Sterimol/B1: 2.60408	Sterimol/B2: 3.47364	Sterimol/B3: 4.22875
Sterimol/B4: 8.07252	Sterimol/L: 17.8649

Surface and Volume Properties
Accessible surface: 636.132	Positive charged surface: 454.738	Negative charged surface: 181.394	Volume: 359.875
Hydrophobic surface: 515.125	Hydrophilic surface: 121.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03267959
PUBCHEM-ZINC05431249